trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C26H42O3S — CID 143286956

About trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 143286956) has the molecular formula C26H42O3S and a molecular weight of 434.69 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 143286956
• Molecular Formula: C26H42O3S
• Molecular Weight: 434.69 g/mol
• Exact Mass: 434.29
• IUPAC Name: trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CCC(O)(CC)CS[C@@H](C)C1=CCC2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCCC12C
• InChI: InChI=1S/C26H42O3S/c1-5-26(29,6-2)17-30-18(3)23-11-12-24-20(8-7-13-25(23,24)4)10-9-19-14-21(27)16-22(28)15-19/h9-11,18,21-22,24,27-29H,5-8,12-17H2,1-4H3/b20-10+/t18-,21+,22+,24?,25?/m0/s1
• InChIKey: QUDKCXJSFPLCSM-JXWVFHNUSA-N
• XLogP: 5.55
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 143286956) is trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is CCC(O)(CC)CS[C@@H](C)C1=CCC2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCCC12C.

What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is QUDKCXJSFPLCSM-JXWVFHNUSA-N. The full InChI is InChI=1S/C26H42O3S/c1-5-26(29,6-2)17-30-18(3)23-11-12-24-20(8-7-13-25(23,24)4)10-9-19-14-21(27)16-22(28)15-19/h9-11,18,21-22,24,27-29H,5-8,12-17H2,1-4H3/b20-10+/t18-,21+,22+,24?,25?/m0/s1.

What are the key properties of trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 434.69 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 143286956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).